tolprocarb_CONF392_octanol

Title:	tolprocarb_CONF392_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399799
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF392_octanol
F	0.861249	-4.367904	1.187704
F	-0.968951	-5.421808	0.736014
F	0.548702	-5.175152	-0.777921
O	0.210425	-2.403164	-0.735374
O	0.396622	-1.243906	1.199502
O	0.810226	3.525255	0.689701
N	1.595295	-0.695536	-0.659556
N	0.607537	1.992039	-0.949664
C	2.340443	0.434045	-0.136593
C	3.843534	0.124005	-0.072544
C	2.011254	1.658806	-0.993942
C	4.102187	-1.119211	0.772305
C	4.632718	1.305415	0.486021
C	0.720240	-1.420945	0.045691
C	0.102113	2.882580	-0.077332
C	-1.380580	3.065481	-0.081019
C	-1.962977	3.701504	1.014084
C	-2.207602	2.658554	-1.125745
C	-4.164428	3.483455	0.035702
C	-0.740560	-3.280759	-0.179273
C	-3.330679	3.901990	1.071332
C	-3.576804	2.864962	-1.064762
C	-5.647329	3.675326	0.117763
C	-0.065142	-4.566426	0.244038
H	1.986067	0.620593	0.879966
H	4.194041	-0.072081	-1.093695
H	2.582066	2.522818	-0.664870
H	2.292397	1.467422	-2.032687
H	3.759876	-0.974816	1.799962
H	3.605604	-2.006027	0.377294
H	5.170229	-1.339630	0.810708
H	4.236462	1.623555	1.453516
H	5.677227	1.028221	0.636186
H	4.628112	2.171507	-0.175784
H	1.800731	-0.987170	-1.605276
H	-0.018827	1.390150	-1.459092
H	-1.343558	4.040576	1.833901
H	-1.802767	2.195492	-2.016963
H	-1.472087	-3.503940	-0.957036
H	-1.267878	-2.847329	0.672065
H	-3.757786	4.394363	1.937098
H	-4.196401	2.544504	-1.893719
H	-6.111183	2.869713	0.691642
H	-5.904112	4.610766	0.615205
H	-6.109282	3.678141	-0.869076

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.337205
F2	C24	1.338129
F3	C24	1.338563
O4	C20	1.408472
O4	C14	1.354521
O5	C14	1.211343
O6	C15	1.225885
N7	C9	1.450755
N7	C14	1.337652
N7	H35	1.010762
N8	C11	1.443408
N8	H36	1.007035
N8	C15	1.345169
C9	C11	1.530834
C9	H25	1.092600
C9	C10	1.536070
C10	H26	1.097294
C10	C12	1.525207
C10	C13	1.526609
C11	H28	1.093005
C11	H27	1.086569
C12	H29	1.092751
C12	H31	1.091225
C12	H30	1.090445
C13	H32	1.092830
C13	H33	1.091048
C13	H34	1.090010
C15	C16	1.493936
C16	C17	1.393902
C16	C18	1.393200
C17	H37	1.082012
C17	C21	1.383503
C18	H38	1.082861
C18	C22	1.386015
C19	C23	1.497513
C19	C21	1.393857
C19	C22	1.392428
C20	H39	1.090806
C20	C24	1.512720
C20	H40	1.091193
C21	H41	1.083698
C22	H42	1.083404
C23	H43	1.092479
C23	H44	1.090153
C23	H45	1.089614

Solvation input


CPCM Dielectric	-0.04437256Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31942628	Eh
Nuclear Repulsion	2133.86486403	Eh
Electronic Energy	-3391.18429031	Eh
One Electron Energy	-5963.25493769	Eh
Two Electron Energy	2572.07064739	Eh
Potential Energy	-2509.50532556	Eh
Kinetic Energy	1252.18589929	Eh
Virial Ratio	2.00409965
Dispersion correction	-0.020366771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.78892	-7.75323	-0.96431
y	36.42960	-36.80856	-0.37897
z	-2.89592	0.09527	-2.80065
μ [Debye]			7.59023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31942628	Eh
Final Single Point Energy	-1257.33979305
CPCM Dielectric	-0.04437256	Eh
Nuclear Repulsion	2133.86486403	Eh
Dispersion correction	-0.020366771	Eh

Report data

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